[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 313863
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(cc2)C(C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)17-6-8-18(9-7-17)21(25)23-13-19(20(14-23)15-24)12-22-10-4-3-5-11-22/h6-9,16,19-20,24H,3-5,10-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: GFGPVUWAWGNVNL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[4-(propan-2-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-isopropylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(4-isopropylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9082937
• LogD (pH = 7.4): 0.51280415
• Log P: 2.4208593
• 摩尔折射率: 103.1334 cm^3
• 极化性: 39.55327 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5